src/tools/eigio.h

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  36
  37 #ifndef _eigio_h
  38 #define _eigio_h
  39
  40 #include "typedefs.h"
  41
  42 enum { eWXR_NO, eWXR_YES, eWXR_NOFIT };
  43
  44 extern void read_eigenvectors(char *file,int *natoms,bool *bFit,
  45                               rvec **xref,bool *bDMR,
  46                               rvec **xav,bool *bDMA,
  47                               int *nvec, int **eignr, rvec ***eigvec, real **eigval);
  48 /* Read eigenvectors from file into eigvec, the eigenvector numbers   */
  49 /* are stored in eignr.                                               */
  50 /* When bFit=FALSE no fitting was used in the covariance analysis.    */
  51 /* xref is the reference structure, can be NULL if not present.       */
  52 /* bDMR indicates mass weighted fit.                                  */
  53 /* xav is the average/minimum structure is written (t=0).             */
  54 /* bDMA indicates mass weighted analysis/eigenvectors.                */
  55
  56 extern void write_eigenvectors(char *trnname,int natoms,real mat[],
  57                                bool bReverse,int begin,int end,
  58                                int WriteXref,rvec *xref,bool bDMR,
  59                                rvec xav[],bool bDMA, real *eigval);
  60 /* Write eigenvectors in mat to a TRN file.                           */
  61 /* The reference structure is written (t=-1) when WriteXref=eWXR_YES. */
  62 /* When WriteXref==eWXR_NOFIT a zero frame is written (t=-1),         */
  63 /* with lambda=-1.                                                    */
  64 /* bDMR indicates mass weighted fit.                                  */
  65 /* The average/minimum structure is written (t=0).                    */
  66 /* bDMA indicates mass weighted analysis/eigenvectors.                */
  67 /* eigenvectors with begin <= num <= end are written (num is base-1), */
  68 /* the timestamp of eigenvector num is num.                           */
  69 /* If bReverse==TRUE, num=1 is the last vector in mat.                */
  70
  71
  72 /* Read up to nmax eigenvalues from file fn, store the values in eigval[],
  73  * and the corresponding indices (start counting on 0) in eigvalnr[].
  74  * Returns the number of values read.
  75  */
  76 int
  77 read_eigval  (char *          fn,
  78               int             nmax,
  79               int             eigvalnr[],
  80               real            eigval[]);
  81
  82 #endif